N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide

C26H20F3NO5 — CID 1193495

IUPACN-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
SMILESCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C26H20F3NO5/c1-16-7-9-18(10-8-16)34-24-23(32)20-12-11-19(13-21(20)35-25(24)26(27,28)29)33-15-22(31)30-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,30,31)
InChIKeyGUDIFHHQXUIELI-UHFFFAOYSA-N
MW483.44 g/mol
LogP5.61
Rot. Bonds7

About N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide

N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide (PubChem CID 1193495) has the molecular formula C26H20F3NO5 and a molecular weight of 483.44 g/mol. Its IUPAC name is N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
PubChem CID1193495
Molecular FormulaC26H20F3NO5
Molecular Weight483.44 g/mol
Exact Mass483.13
IUPAC NameN-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
SMILESCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C26H20F3NO5/c1-16-7-9-18(10-8-16)34-24-23(32)20-12-11-19(13-21(20)35-25(24)26(27,28)29)33-15-22(31)30-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,30,31)
InChIKeyGUDIFHHQXUIELI-UHFFFAOYSA-N
XLogP5.61
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
N-benzyl-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 18165439
2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide
CID 2476232
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
N-benzyl-2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 171617266
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one
CID 7140127
methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398738
N-[(2R)-2-hydroxypropyl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41111264
2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1182848
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 5059872

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide?
The IUPAC name of N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide (CID 1193495) is N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide.
What is the SMILES notation for N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide?
The canonical SMILES for N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide is Cc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)cc1.
What is the InChIKey of N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide?
The InChIKey is GUDIFHHQXUIELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO5/c1-16-7-9-18(10-8-16)34-24-23(32)20-12-11-19(13-21(20)35-25(24)26(27,28)29)33-15-22(31)30-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,30,31).
What are the key properties of N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide?
N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide has a molecular weight of 483.44 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide is sourced from PubChem (CID 1193495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).